MMsINC Database Search


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MMsINC code: MMs03207632

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O1C/C(/C2C(=C1)C(=O)N1C(C2)c2[nH]c3c(c2CC1)cccc3)=C\C

InChI:

InChI=1/C20H20N2O2/c1-2-12-10-24-11-16-15(12)9-18-19-14(7-8-22(18)20(16)23)13-5-3-4-6-17(13)21-19/h2-6,11,15,18,21H,7-10H2,1H3/b12-2+/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.012 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.44688	SlogP: 3.56947	Reactive groups: 0

Topological Properties
Globularity: 0.122106	Sterimol/B1: 3.22318	Sterimol/B2: 3.23724	Sterimol/B3: 4.47154
Sterimol/B4: 7.27209	Sterimol/L: 14.6254

Surface and Volume Properties
Accessible surface: 536.813	Positive charged surface: 345.753	Negative charged surface: 185.506	Volume: 308.25
Hydrophobic surface: 450.061	Hydrophilic surface: 86.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.